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Direct algorithm for the random‐phase approximation
Author(s) -
Zakrzewski V. G.,
Dolgounitcheva O.,
Ortiz J. V.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:7<1241::aid-qua4>3.0.co;2-z
Subject(s) - random phase approximation , excitation , hamiltonian (control theory) , propagator , eigenvalues and eigenvectors , polarization (electrochemistry) , mathematics , quantum mechanics , physics , chemistry , mathematical optimization
An algorithm for calculating excitation energies and transition moments in the random‐phase approximation (RPA) of the polarization propagator is presented. The algorithm includes direct solution of the RPA eigenvalue problem and direct evaluation of products of superoperator Hamiltonian matrices with excitation vectors. Given sufficient memory, only one integral evaluation step per iteration is needed. Illustrative calculations on the excitation energies and oscillator strengths of ethylene are presented. © 1996 John Wiley & Sons, Inc.